NOMspectra

NOMspectra processes high-resolution mass spectrometry (HRMS) data from natural organic matter (NOM) and humic substances (HS) to enable spectral filtering, recalibration, elemental composition assignment, molecular descriptor calculation, and visualization for compositional and molecular characterization.

Key Features:

• Spectral processing algorithms: Robust algorithms for filtering spectra to enhance data quality and reduce complexity of NOM HRMS signals.
• Recalibration tools: Functions for recalibrating mass spectrometry data to improve mass accuracy of detected molecular ions.
• Elemental composition assignment: Assignment of elemental compositions to detected molecular ions for chemical identification of NOM components.
• Molecular descriptor calculations: Calculation of diverse molecular descriptors to characterize and compare NOM samples.
• Data visualization methods: Methods for visualizing mass spectra and derived metrics to facilitate interpretation of complex spectral patterns.

Scientific Applications:

• Investigation of NOM composition and behavior: Enables detailed compositional and molecular analyses of natural organic matter and humic substances using HRMS data.
• Bioinformatics and environmental chemistry research: Supports studies in bioinformatics and environmental chemistry that require processing and interpretation of complex HRMS datasets.

Methodology:

Processing and analysis of HRMS spectra via spectral filtering, mass recalibration, elemental composition assignment, calculation of molecular descriptors, and data visualization methods.